N-(furan-2-ylmethyl)-1-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 846424
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1ccco1)C)C
• InChI: InChI=1S/C20H28N2O3/c1-13(2)15(5)22(12-16-8-7-11-25-16)20(24)17-9-10-18(14(3)4)21(6)19(17)23/h7-11,13-15H,12H2,1-6H3
• InChIKey: PZWZENMARPZBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-isopropyl-1-methyl-N-(3-methylbutan-2-yl)-2-oxopyridine-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0033555
• LogD (pH = 7.4): 3.0033565
• Log P: 3.0033565
• 摩尔折射率: 100.6131 cm^3
• 极化性: 37.860695 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.51
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 6